Receptor
PDB id Resolution Class Description Source Keywords
6VO2 1.59 Å EC: 1.1.1.86 CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS KETOL-ACID REDUCT IN COMPLEX WITH MG, NADPH AND INHIBITOR. STAPHYLOCOCCUS AUREUS REDUCTOISOMERASE INHIBITOR COMPLEX METAL BINDING PROTEIN
Ref.: DISCOVERY, SYNTHESIS AND EVALUATION OF A KETOL-ACID REDUCTOISOMERASE INHIBITOR. CHEMISTRY V. 26 8958 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG B:401;
B:402;
A:401;
A:402;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
R67 A:403;
B:403;
Valid;
Valid;
none;
none;
submit data
166.152 C4 H6 O5 S CS(=O...
NDP B:404;
A:404;
Valid;
Valid;
none;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5W3K 1.59 Å EC: 1.1.1.86 CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS KETOL-ACID REDUCT IN COMPLEX NADPH, MG2+ AND CPD STAPHYLOCOCCUS AUREUS KETOL-ACID REDUCTISOMERASE ISOMERASE
Ref.: CRYSTAL STRUCTURES OF STAPHYLOCOCCUS AUREUS KETOL-A REDUCTOISOMERASE IN COMPLEX WITH TWO TRANSITION STA ANALOGUES THAT HAVE BIOCIDAL ACTIVITY. CHEMISTRY V. 23 18289 2017
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 6AQJ - HIO C5 H9 N O4 CC(C)N(C(=....
2 6VO2 - R67 C4 H6 O5 S CS(=O)(=O)....
3 5W3K Ki = 2.73 uM 9TY C5 H6 O4 C1CC1(C(=O....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 6AQJ - HIO C5 H9 N O4 CC(C)N(C(=....
2 6VO2 - R67 C4 H6 O5 S CS(=O)(=O)....
3 5W3K Ki = 2.73 uM 9TY C5 H6 O4 C1CC1(C(=O....
4 4TSK - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4XDY - HIO C5 H9 N O4 CC(C)N(C(=....
2 6AQJ - HIO C5 H9 N O4 CC(C)N(C(=....
3 6VO2 - R67 C4 H6 O5 S CS(=O)(=O)....
4 5W3K Ki = 2.73 uM 9TY C5 H6 O4 C1CC1(C(=O....
5 5E4R - 40E C5 H9 N O3 CC(C)NC(=O....
6 4XDZ - 40E C5 H9 N O3 CC(C)NC(=O....
7 4KQX - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 4KQW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
9 4TSK - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: R67; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 R67 1 1
2 SPV 0.541667 0.714286
Ligand no: 2; Ligand: NDP; Similar ligands found: 180
No: Ligand ECFP6 Tc MDL keys Tc
1 NDP 1 1
2 0WD 0.827273 1
3 NAI 0.803738 0.986842
4 NMN AMP PO4 0.794643 0.948052
5 NPW 0.692308 0.962025
6 NZQ 0.686441 0.987013
7 1DG 0.68 1
8 DG1 0.68 1
9 A2R 0.650943 0.909091
10 A22 0.64486 0.934211
11 TXP 0.644628 0.924051
12 ATR 0.640777 0.894737
13 NA7 0.636364 0.886076
14 XNP 0.620968 0.949367
15 AP0 0.598361 0.948718
16 A2P 0.598039 0.881579
17 NJP 0.574803 0.923077
18 25L 0.550847 0.934211
19 ODP 0.550388 0.936709
20 NAX 0.544 0.949367
21 25A 0.53913 0.921053
22 80F 0.537879 0.914634
23 2AM 0.529412 0.87013
24 NDP DTT 0.528169 0.891566
25 6V0 0.519685 0.974026
26 NAP 0.514493 0.922078
27 7L1 0.507143 0.763441
28 EAD 0.507143 0.949367
29 A2D 0.504673 0.921053
30 TXE 0.503876 0.935897
31 NA0 0.496454 0.910256
32 TXD 0.496124 0.911392
33 AGS 0.495575 0.875
34 P1H 0.493056 0.925926
35 CO7 0.489796 0.791209
36 TAP 0.489362 0.864198
37 HQG 0.483051 0.909091
38 PAP 0.482456 0.907895
39 BA3 0.481818 0.921053
40 NAJ PZO 0.478261 0.924051
41 ATP 0.477876 0.921053
42 HEJ 0.477876 0.921053
43 B4P 0.477477 0.921053
44 AP5 0.477477 0.921053
45 ADP 0.477477 0.921053
46 OAD 0.47541 0.897436
47 5FA 0.473684 0.921053
48 APR 0.473684 0.896104
49 AR6 0.473684 0.896104
50 AQP 0.473684 0.921053
51 AN2 0.473214 0.909091
52 3OD 0.467742 0.897436
53 50T 0.464912 0.884615
54 NAJ PYZ 0.464789 0.879518
55 9X8 0.463415 0.851852
56 PO4 PO4 A A A A PO4 0.463415 0.857143
57 V3L 0.461538 0.896104
58 2A5 0.46087 0.85
59 AT4 0.460177 0.886076
60 ADQ 0.459016 0.897436
61 4AD 0.459016 0.875
62 A1R 0.459016 0.841463
63 OVE 0.458716 0.8375
64 OMR 0.458647 0.813953
65 PPS 0.457627 0.811765
66 AD9 0.456897 0.897436
67 CA0 0.45614 0.897436
68 M33 0.45614 0.884615
69 ADJ 0.455882 0.879518
70 A3P 0.455357 0.894737
71 KG4 0.452174 0.897436
72 ACP 0.452174 0.897436
73 ENP 0.451613 0.85
74 UP5 0.451128 0.948052
75 SRP 0.45 0.8625
76 ACQ 0.449153 0.897436
77 ANP 0.449153 0.897436
78 PRX 0.448276 0.82716
79 A3R 0.447154 0.841463
80 5AL 0.445378 0.884615
81 KMQ 0.445312 0.886076
82 7D4 0.443478 0.8375
83 ADX 0.443478 0.811765
84 8LQ 0.442623 0.8625
85 8LH 0.438017 0.8625
86 6YZ 0.438017 0.897436
87 A 0.436364 0.894737
88 AMP 0.436364 0.894737
89 4TC 0.433824 0.924051
90 7D3 0.433628 0.8375
91 DCA 0.433566 0.788889
92 ETB 0.433566 0.797753
93 8LE 0.433333 0.851852
94 1ZZ 0.433071 0.802326
95 BIS 0.433071 0.864198
96 JNT 0.432 0.873418
97 00A 0.432 0.864198
98 QA7 0.430894 0.851852
99 ATF 0.429752 0.886076
100 DQV 0.428571 0.934211
101 0T1 0.427586 0.788889
102 8QN 0.427419 0.884615
103 5SV 0.427419 0.788235
104 3AM 0.427273 0.857143
105 N01 0.426573 0.884615
106 LAD 0.425197 0.821429
107 WAQ 0.425197 0.841463
108 PR8 0.425197 0.811765
109 DTP 0.425 0.8375
110 PAJ 0.424 0.843373
111 AMO 0.424 0.886076
112 APC 0.423729 0.886076
113 UPA 0.423358 0.935897
114 48N 0.422222 0.853659
115 PTJ 0.421875 0.853659
116 FYA 0.421875 0.860759
117 CNA 0.421429 0.910256
118 PUA 0.42069 0.9125
119 DND 0.419118 0.910256
120 AV2 0.418033 0.848101
121 COA 0.417808 0.788889
122 3UK 0.417323 0.897436
123 OOB 0.416 0.909091
124 IVC 0.415584 0.78022
125 DAT 0.415254 0.8375
126 NDO 0.414966 0.897436
127 139 0.414286 0.901235
128 B5V 0.414062 0.886076
129 TAT 0.413223 0.886076
130 3AT 0.413223 0.896104
131 T99 0.413223 0.886076
132 L3W 0.413043 0.960526
133 YLB 0.413043 0.784091
134 62F 0.4125 0.823529
135 45A 0.412281 0.848101
136 ABM 0.412281 0.848101
137 B5M 0.412214 0.875
138 YLP 0.411765 0.784091
139 ME8 0.410853 0.802326
140 NB8 0.410853 0.853659
141 SON 0.410256 0.886076
142 DLL 0.409449 0.909091
143 AHX 0.409449 0.853659
144 COS 0.409396 0.771739
145 AMX 0.409396 0.797753
146 CAO 0.409396 0.763441
147 30N 0.409396 0.72449
148 7D5 0.409091 0.8125
149 4UW 0.408759 0.9125
150 F2R 0.408451 0.825581
151 APX 0.407692 0.841463
152 AMP MG 0.40708 0.857143
153 SRA 0.40708 0.85
154 SCO 0.406667 0.788889
155 CMX 0.406667 0.788889
156 TYM 0.405797 0.886076
157 COD 0.405594 0.777778
158 OXK 0.405229 0.771739
159 CA6 0.405229 0.70297
160 AP2 0.405172 0.886076
161 A12 0.405172 0.886076
162 OZV 0.404762 0.896104
163 9SN 0.40458 0.853659
164 LAQ 0.404412 0.802326
165 T5A 0.404255 0.914634
166 FCX 0.403974 0.763441
167 FAM 0.403974 0.771739
168 ACO 0.403974 0.763441
169 CUU 0.403361 0.896104
170 YLC 0.402878 0.823529
171 1VU 0.402597 0.763441
172 B5Y 0.401515 0.875
173 FA5 0.401515 0.886076
174 HAX 0.401316 0.771739
175 CAJ 0.4 0.771739
176 AR6 AR6 0.4 0.871795
177 TXA 0.4 0.886076
178 APU 0.4 0.923077
179 4UU 0.4 0.948052
180 AFH 0.4 0.843373
Similar Ligands (3D)
Ligand no: 1; Ligand: R67; Similar ligands found: 510
No: Ligand Similarity coefficient
1 PEP 1.0000
2 3SL 0.9829
3 0V5 0.9817
4 PPR 0.9767
5 PGA 0.9751
6 GZ3 0.9744
7 PEQ 0.9718
8 X1S 0.9623
9 PMB 0.9566
10 COI 0.9566
11 DS0 0.9547
12 OAA 0.9488
13 LEU 0.9485
14 FB2 0.9459
15 2PG 0.9445
16 MLT 0.9428
17 AL0 0.9428
18 QMP 0.9421
19 LMR 0.9403
20 ITN 0.9395
21 XSP 0.9392
22 40E 0.9383
23 KVP 0.9367
24 ASP 0.9366
25 1SA 0.9363
26 3PP 0.9362
27 DYA 0.9345
28 ACH 0.9341
29 DAS 0.9337
30 UGC 0.9334
31 CCD 0.9326
32 LLQ 0.9325
33 FBS 0.9303
34 HL5 0.9302
35 ASN 0.9297
36 FBV 0.9292
37 SIN 0.9288
38 PMF 0.9282
39 XCZ 0.9277
40 AAS 0.9273
41 AMS 0.9273
42 SAN 0.9273
43 FUM 0.9272
44 FBW 0.9268
45 PAH 0.9268
46 A09 0.9267
47 FB1 0.9266
48 4J8 0.9262
49 8K2 0.9260
50 13P 0.9252
51 GLN 0.9248
52 URS 0.9246
53 CHH 0.9236
54 DQY 0.9230
55 GP9 0.9228
56 3V4 0.9225
57 TLA 0.9225
58 GPJ 0.9217
59 GPF 0.9217
60 SRT 0.9217
61 EKZ 0.9214
62 CFI 0.9213
63 G3P 0.9209
64 152 0.9199
65 TPA 0.9194
66 PEZ 0.9190
67 JYD 0.9189
68 ISZ 0.9168
69 MLE 0.9165
70 4SX 0.9165
71 1DV 0.9162
72 GUA 0.9159
73 TEO 0.9155
74 3PG 0.9155
75 X0V 0.9154
76 QY9 0.9152
77 2RH 0.9147
78 GLU 0.9147
79 SVD 0.9144
80 FBM 0.9142
81 HBU 0.9138
82 HX2 0.9133
83 MXN 0.9133
84 FCR 0.9131
85 BNS 0.9125
86 G2H 0.9124
87 AKG 0.9124
88 4FH 0.9124
89 5XB 0.9121
90 2CO 0.9117
91 SD4 0.9116
92 RSO 0.9114
93 HIS 0.9112
94 F9P 0.9107
95 OGA 0.9104
96 BEN 0.9101
97 IFP 0.9101
98 HG3 0.9100
99 PBC 0.9099
100 FK8 0.9098
101 1DJ 0.9098
102 BAM 0.9097
103 MET 0.9096
104 PZI 0.9095
105 RTK 0.9095
106 TAR 0.9094
107 NPO 0.9093
108 MRZ 0.9093
109 ONL 0.9092
110 M4T 0.9090
111 PLU 0.9087
112 4MV 0.9086
113 BHO 0.9084
114 K5W 0.9083
115 HIO 0.9082
116 3LR 0.9078
117 LNR 0.9076
118 LNO 0.9076
119 NLE 0.9072
120 GJZ 0.9070
121 PAE 0.9068
122 7WG 0.9068
123 FEH 0.9068
124 DGL 0.9063
125 PHU 0.9059
126 NIZ 0.9056
127 MAE 0.9054
128 NXA 0.9053
129 51R 0.9053
130 G3H 0.9052
131 SPA 0.9050
132 N4B 0.9042
133 P72 0.9042
134 NTN 0.9039
135 HSO 0.9035
136 1DQ 0.9031
137 UNU 0.9028
138 271 0.9027
139 IZC 0.9027
140 NCA 0.9026
141 SS2 0.9025
142 EDR 0.9023
143 AC6 0.9023
144 URP 0.9022
145 ZBT 0.9022
146 IHG 0.9019
147 S0H 0.9018
148 PZA 0.9016
149 2HO 0.9014
150 GAB 0.9014
151 2AS 0.9012
152 SEP 0.9011
153 PEA 0.9009
154 SKG 0.9006
155 PBZ 0.9005
156 OEG 0.9004
157 4NC 0.9004
158 7A8 0.9002
159 CCE 0.9001
160 PO6 0.9001
161 3HB 0.8999
162 OTR 0.8999
163 XBT 0.8999
164 GLY GLY 0.8998
165 HBD 0.8996
166 93K 0.8996
167 FSG 0.8993
168 OK7 0.8993
169 I4B 0.8993
170 ORN 0.8992
171 4LR 0.8992
172 OSE 0.8989
173 B40 0.8987
174 M58 0.8987
175 PRA 0.8986
176 3NT 0.8982
177 AHB 0.8982
178 3YP 0.8980
179 9X7 0.8979
180 2HG 0.8978
181 P9P 0.8975
182 HDH 0.8973
183 RB5 0.8971
184 51F 0.8970
185 23J 0.8969
186 OPE 0.8969
187 FAN 0.8968
188 MYJ 0.8968
189 SYM 0.8965
190 6M4 0.8965
191 AC0 0.8965
192 QSC 0.8962
193 I1E 0.8962
194 TIU 0.8959
195 K7M 0.8958
196 H95 0.8956
197 SS1 0.8952
198 PAF 0.8951
199 PCA 0.8950
200 MPD 0.8948
201 KVV 0.8947
202 RNT 0.8942
203 PGH 0.8940
204 OVV 0.8940
205 DHB 0.8938
206 6PC 0.8937
207 9TW 0.8936
208 FBJ 0.8932
209 ASC 0.8931
210 DCL 0.8927
211 ALA ALA 0.8927
212 69O 0.8926
213 BZ3 0.8926
214 NM2 0.8924
215 NM3 0.8924
216 4CS 0.8923
217 HSE 0.8923
218 K34 0.8923
219 NMG 0.8922
220 GGL 0.8921
221 2D8 0.8920
222 XLS 0.8920
223 R9S 0.8920
224 IDM 0.8918
225 5OB 0.8917
226 CXF 0.8913
227 XM0 0.8911
228 258 0.8911
229 M3H 0.8911
230 ZGL 0.8911
231 LTL 0.8909
232 HBA 0.8906
233 AT3 0.8906
234 RNS 0.8906
235 3FH 0.8904
236 XYL 0.8902
237 826 0.8901
238 4JT 0.8901
239 KMT 0.8898
240 RBJ 0.8898
241 MED 0.8897
242 KBB 0.8896
243 RAT 0.8895
244 DGN 0.8895
245 TZC 0.8894
246 49F 0.8892
247 MEQ 0.8889
248 TB6 0.8888
249 SW7 0.8887
250 45L 0.8887
251 2LP 0.8885
252 53C 0.8885
253 HSM 0.8884
254 IPB 0.8883
255 HBX 0.8882
256 FQI 0.8878
257 AOS 0.8877
258 DE5 0.8873
259 TZL 0.8872
260 0OC 0.8872
261 HY1 0.8871
262 3AB 0.8871
263 HCS 0.8870
264 SOR 0.8870
265 ICF 0.8869
266 ILE 0.8868
267 BZX 0.8867
268 9YL 0.8866
269 OEM 0.8865
270 JBN 0.8864
271 XRG 0.8864
272 PC 0.8864
273 S8V 0.8860
274 173 0.8860
275 NCT 0.8860
276 CSS 0.8857
277 2AL 0.8857
278 NVA 0.8853
279 JLZ 0.8853
280 SHF 0.8851
281 54D 0.8850
282 GYE 0.8850
283 ABN 0.8850
284 M4S 0.8849
285 PEL 0.8847
286 BEZ 0.8845
287 PAB 0.8842
288 4P5 0.8839
289 JZ7 0.8838
290 KMH 0.8838
291 IP0 0.8836
292 HPV 0.8829
293 3BZ 0.8826
294 5HN 0.8825
295 M6W 0.8825
296 1P3 0.8824
297 3OC 0.8822
298 717 0.8822
299 PG3 0.8821
300 TP5 0.8821
301 AMC 0.8821
302 PHB 0.8820
303 2FT 0.8816
304 UY7 0.8814
305 PHE 0.8811
306 JFJ 0.8809
307 1GP 0.8809
308 L99 0.8808
309 XX2 0.8807
310 S2G 0.8805
311 41K 0.8798
312 INO 0.8797
313 SMV 0.8796
314 1DU 0.8796
315 JAE 0.8794
316 2IT 0.8794
317 AG2 0.8793
318 8GC 0.8792
319 CP 0.8791
320 J9T 0.8790
321 KPL 0.8789
322 SHA 0.8788
323 9RW 0.8788
324 QSB 0.8787
325 5RG 0.8785
326 1LN 0.8783
327 5M0 0.8783
328 FBU 0.8782
329 069 0.8780
330 SNE 0.8779
331 PKU 0.8778
332 449 0.8776
333 LDP 0.8775
334 HX3 0.8775
335 NBZ 0.8774
336 J9Q 0.8769
337 F60 0.8769
338 9TZ 0.8765
339 WCE 0.8764
340 4VP 0.8763
341 273 0.8762
342 BE2 0.8761
343 5XC 0.8761
344 9X6 0.8760
345 KOJ 0.8760
346 GOJ 0.8759
347 5NU 0.8759
348 9SE 0.8758
349 TZE 0.8758
350 SAL 0.8755
351 5MI 0.8754
352 OVM 0.8753
353 5H1 0.8753
354 6NA 0.8753
355 14O 0.8753
356 HTX 0.8752
357 97T 0.8751
358 RMN 0.8751
359 JZ5 0.8751
360 MWP 0.8748
361 THE 0.8747
362 AEF 0.8747
363 YCP 0.8746
364 0VT 0.8745
365 TAG 0.8744
366 AHR 0.8744
367 FBT 0.8743
368 J9N 0.8741
369 2FY 0.8739
370 RHU 0.8738
371 2ZM 0.8738
372 5MB 0.8736
373 6NT 0.8732
374 M45 0.8731
375 54G 0.8731
376 RJY 0.8730
377 CHB 0.8728
378 GTQ 0.8728
379 COU 0.8727
380 BSX 0.8726
381 AEG 0.8726
382 TYL 0.8725
383 5AC 0.8723
384 4WL 0.8722
385 LY0 0.8720
386 PIY 0.8720
387 FA1 0.8718
388 2CK 0.8718
389 ABI 0.8718
390 8OZ 0.8716
391 3NY 0.8716
392 5NI 0.8713
393 GZL 0.8713
394 MDN 0.8711
395 3HG 0.8709
396 MTL 0.8708
397 PAC 0.8707
398 OW4 0.8707
399 NIO 0.8705
400 UFV 0.8703
401 MZW 0.8703
402 MJ2 0.8700
403 TYE 0.8698
404 3MB 0.8697
405 PCT 0.8694
406 JKE 0.8694
407 FBA 0.8693
408 HYA 0.8692
409 XUL 0.8691
410 0HN 0.8691
411 GRO 0.8690
412 4JC 0.8687
413 OKG 0.8686
414 EDG 0.8685
415 DAV 0.8685
416 GLO 0.8684
417 PBA 0.8682
418 LFC 0.8682
419 LYS 0.8681
420 DLY 0.8681
421 FUD 0.8681
422 11S 0.8680
423 BNF 0.8680
424 ES9 0.8679
425 PIM 0.8678
426 261 0.8677
427 MSE 0.8677
428 MS9 0.8677
429 1Y6 0.8676
430 DAL DAL 0.8674
431 T9G 0.8673
432 NBE 0.8671
433 H42 0.8670
434 HHI 0.8670
435 PYJ 0.8669
436 FA0 0.8669
437 8WO 0.8667
438 SYG 0.8664
439 EHM 0.8663
440 BHH 0.8663
441 4JM 0.8660
442 42J 0.8657
443 CEE 0.8656
444 7MU 0.8656
445 1MR 0.8654
446 MR1 0.8653
447 RUJ 0.8652
448 DOB 0.8648
449 5CU 0.8646
450 1P7 0.8642
451 BP9 0.8642
452 DHK 0.8641
453 DMD 0.8640
454 1P8 0.8640
455 B24 0.8637
456 6OT 0.8636
457 RM1 0.8635
458 NF3 0.8632
459 4ZA 0.8630
460 FBB 0.8628
461 ISN 0.8628
462 4SV 0.8627
463 6M9 0.8627
464 3PF 0.8625
465 3U4 0.8622
466 H4N 0.8621
467 POP 0.8620
468 FK1 0.8619
469 5MK 0.8619
470 ES6 0.8615
471 2HQ 0.8611
472 5B1 0.8610
473 K2T 0.8610
474 6CS 0.8607
475 4A3 0.8607
476 LT2 0.8607
477 GCO 0.8606
478 HNK 0.8605
479 VGL 0.8605
480 VAH 0.8604
481 FHB 0.8604
482 NMJ 0.8602
483 ES2 0.8600
484 4MA 0.8597
485 3MV 0.8591
486 C2B 0.8587
487 ET2 0.8586
488 BCU 0.8585
489 F31 0.8578
490 2PN 0.8578
491 AHN 0.8577
492 6NI 0.8576
493 KTA 0.8570
494 4M0 0.8569
495 SME 0.8568
496 VGD 0.8562
497 4P0 0.8562
498 CLW 0.8555
499 36R 0.8554
500 ALE 0.8552
501 LDU 0.8552
502 DHI 0.8551
503 KBZ 0.8549
504 1AB 0.8548
505 MZT 0.8545
506 9CL 0.8542
507 RUY 0.8537
508 8NY 0.8532
509 2HU 0.8531
510 3S5 0.8531
Ligand no: 2; Ligand: NDP; Similar ligands found: 6
No: Ligand Similarity coefficient
1 NAD 0.9403
2 NHD 0.9199
3 NAJ 0.9080
4 A3D 0.9036
5 8ID 0.8925
6 NAE 0.8727
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5W3K; Ligand: NDP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5w3k.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5W3K; Ligand: NDP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5w3k.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5W3K; Ligand: 9TY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5w3k.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5W3K; Ligand: 9TY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5w3k.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
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